Information card for entry 7121636

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• Title of publication: Towards the rational design of novel charge-transfer materials: biaryls with a dihedral angle-independent hole delocalization mechanism.
• Authors of publication: Ivanova, Lena V.; Navale, Tushar S.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 46
• Pages of publication: 5851 - 5854
• a: 11.1202 ± 0.0003 Å
• b: 11.2585 ± 0.0003 Å
• c: 11.2577 ± 0.0003 Å
• α: 90°
• β: 99.472 ± 0.002°
• γ: 90°
• Cell volume: 1390.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No